Chemical Components in the PDB

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W57 : Summary

Code

W57

One-letter code

X

Molecule name

3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine
OpenEye OEToolkits 2.0.7 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]purin-6-amine

Formula

C10 H10 N6 O2

Formal charge

0

Molecular weight

246.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(CN2C=NC(=C1N=CN=C12)N)onc(c3)OC
SMILES CACTVS 3.385 COc1cc(Cn2cnc(N)c3ncnc23)on1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(on1)Cn2cnc(c-3ncnc23)N
Canonical SMILES CACTVS 3.385 COc1cc(Cn2cnc(N)c3ncnc23)on1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(on1)Cn2cnc(c-3ncnc23)N

IUPAC InChI

InChI=1S/C10H10N6O2/c1-17-7-2-6(18-15-7)3-16-5-14-9(11)8-10(16)13-4-12-8/h2,4-5H,3,11H2,1H3

IUPAC InChI key

QLMLRFCQHHBNLC-UHFFFAOYSA-N
W57

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned